5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C17H21ClF3N3O2 — CID 156761125

IUPAC5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.NC1CCC(CCc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O2.ClH/c18-17(19,20)14-8-5-12(15-22-23-16(24)25-15)9-11(14)4-1-10-2-6-13(21)7-3-10;/h5,8-10,13H,1-4,6-7,21H2,(H,23,24);1H
InChIKeyDSJISKVNISLCQK-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.92
Rot. Bonds4

About 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 156761125) has the molecular formula C17H21ClF3N3O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
PubChem CID156761125
Molecular FormulaC17H21ClF3N3O2
Molecular Weight391.82 g/mol
Exact Mass391.13
IUPAC Name5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.NC1CCC(CCc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O2.ClH/c18-17(19,20)14-8-5-12(15-22-23-16(24)25-15)9-11(14)4-1-10-2-6-13(21)7-3-10;/h5,8-10,13H,1-4,6-7,21H2,(H,23,24);1H
InChIKeyDSJISKVNISLCQK-UHFFFAOYSA-N
XLogP3.92
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The IUPAC name of 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 156761125) is 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.
What is the SMILES notation for 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The canonical SMILES for 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is Cl.NC1CCC(CCc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The InChIKey is DSJISKVNISLCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2.ClH/c18-17(19,20)14-8-5-12(15-22-23-16(24)25-15)9-11(14)4-1-10-2-6-13(21)7-3-10;/h5,8-10,13H,1-4,6-7,21H2,(H,23,24);1H.
What are the key properties of 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 391.82 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 156761125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).